Fitting in a complex χ2 landscape using an optimized hypersurface sampling

Physical Review E - Statistical, Nonlinear, and Soft Matter Physics

Volumn 84, Issue 4, 2011, Pages

  Pardo, L C ^a   Rovira Esteva, M ^a   Busch, S ^b   Moulin, J F ^c   Tamarit, J L ^a  

^a UNIVERSITAT POLITÈCNICA DE CATALUNYA   (Spain)

^b TECHNICAL UNIVERSITY OF MUNICH   (Germany)

^c INSTITUTE OF MATERIALS RESEARCH   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

DATA SETS; FAST CONVERGENCE; GLOBAL MINIMA; HYPERSURFACE; LEVENBERG-MARQUARDT ALGORITHM; METROPOLIS ALGORITHMS; PARAMETER SPACES; PARAMETER TUNING ALGORITHM;

ALGORITHMS; CONVERGENCE OF NUMERICAL METHODS; SIMULATED ANNEALING; SURFACES;

PARAMETER ESTIMATION;

EID: 80055006730     PISSN: 15393755     EISSN: 15502376     Source Type: Journal    
DOI: 10.1103/PhysRevE.84.046711     Document Type: Article

References (40)

1. M. K. Transtrum, B. B. Machta, and J. P. Sethna, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.104.060201 104, 060201 (2010).
2. W. H. Press, S. A. Teukolsky, W. T. Vetterling, and B. P. Flannery, Numerical Recipes in Fortran 77: The Art of Scientific Computing, 2nd ed. (Cambridge University Press, Cambridge UK, 1992).
3. T. Bayes, Philos. Trans. R. Soc. Lond. 53, 370 (1764).
4. D. Sivia, Data Analysis-A Bayesian Tutorial (Oxford University Press, Oxford, 2006).
5. R. Trotta, Contemp. Phys. CTPHAF 0010-7514 10.1080/00107510802066753 49, 71 (2008);
6. J. P. Huelsenbeck, F. Ronquist, R. Nielsen, and J. P. Bollback, Science SCIEAS 0036-8075 10.1126/science.1065889 294, 2310 (2001); (Pubitemid 33140548)
7. G. A. T. McVean, S. R. Myers, S. Hunt, P. Deloukas, D. R. Bentley, and P. Donnelly, Science SCIEAS 0036-8075 10.1126/science.1092500 304, 581 (2004); (Pubitemid 38541915)
8. R. Diehl, Astron. Astrophys. AAEJAF 0004-6361 10.1051/0004-6361:20054301 449, 1025 (2006);
9. A. N. Naganathan, R. Perez-Jimenez, V. Muñoz, and J. M. Sanchez-Ruiz, Phys. Chem. Chem. Phys. 1463-9076 10.1039/c1cp20156e 13, 17064 (2011).
10. J. J. Mortensen, K. Kaasbjerg, S. L. Frederiksen, J. K. Norskov, J. P. Sethna, and K. W. Jacobsen, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.95.216401 95, 216401 (2005); (Pubitemid 41777065)
11. F. J. Bermejo, J. Santoro, F. J. Mompean, and J. C. Dore, Nucl. Instrum. Meth. Phys. Res. B NIMBEU 0168-583X 10.1016/0168-583X(88)90158-9 34, 505 (1988);
12. S. Bacallado, J. D. Chodera, and V. Pande, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3192309 131, 045106 (2009).
13. D. Sivia, C. J. Carlile, and W. S. Howells, Physica B PHYBE3 0921-4526 10.1016/0921-4526(92)90036-R 182, 341 (1992). (Pubitemid 23672952)
14. R. L. McGreevy and L. Pusztai, Molec. Simul. MOSIEA 0892-7022 10.1080/08927028808080958 1, 359 (1988);
15. L. Pusztai, J. Non-Cryst. Sol. JNCSBJ 0022-3093 10.1016/S0022-3093(98) 00025-8 227-230, 88 (1998);
16. R. L. McGreevy, J. Phys. Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/13/46/201 13, R877 (2001); (Pubitemid 33105731)
17. G. Evrard and L. Pusztai, J. Phys. Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/17/5/001 17, S1 (2005); (Pubitemid 40238069)
18. O. Gereben, P. Jóvári, L. Temleitner, and L. Pusztai, J. Optoelectron Adv. M 9, 3021 (2007).
19. N. Metropolis, A. Rosenbluth, M. Rosenbluth, A. Teller, and E. Teller, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1699114 21, 1087 (1953);
20. W. K. Hastings, Biometrika BIOKAX 0006-3444 10.1093/biomet/57.1.97 57, 97 (1970).
21. C. Andrieu and J. Thoms, Stat. Comput. STACE3 0960-3174 10.1007/s11222-008-9110-y 18, 343 (2008).
22. A. Benveniste, M. Métivier, and P. Priouret, Adaptive Algorithms and Stochastic Approximations (Springer, Berlin, 1990).
23. V. S. Borkar, Topics in Controlled Markov Chains (Longman, Harlow, 1990).
24. C. Andrieu, and C. P. Robert, Tech. Rep. 0125, Cahiers de Mathématiques du Ceremade, Université Paris-Dauphine (2001).
25. H. Haario, E. Saksman, and J. Tammien, Bernouilli BIOKAX 1350-7265 10.2307/3318737 7, 223 (2001).
26. A. Patil, D. Huard, and J. F. Christopher, J. Stat. Soft. 35, 1 (2010).
27. W. R. Gilks, G. O. Roberts, and S. K. Sahu, J. Am. Stat. Assoc. JSTNAL 0162-1459 10.2307/2669848 93, 1045 (1998).
28. H. Robbins and S. Monro, Math. Stat. AASTAD 0003-4851 10.1214/aoms/1177729586 22, 400 (1951).
29. S. Kirkpatrick, J. Stat. Phys. JSTPBS 0022-4715 10.1007/BF01009452 34, 347 (1984).
30. J. J. Waterfall, F. P. Casey, R. N. Gutenkunst, K. S. Brown, C. R. Myers, P. W. Brouwer, V. Elser, and J. P. Sethna, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.97.150601 97, 150601 (2006). (Pubitemid 44570426)
31. fabada program (Fit Algorithm for Bayesian Analysis of DAta) can be found at http//fisicaetseib.upc.es/gcm/members/lcpardo/software.
32. L. C. Pardo, M. Rovira-Esteva, S. Busch, M. D. Ruiz-Martín, and J. Ll. Tamarit, in J. Phys.: Conf. Ser., Conference Proceeding of the Spanish Neutron Scattering Society Meeting 2010;
33. L. C. Pardo, M. Rovira-Esteva, S. Busch, M. D. Ruiz-Martín, J. Ll. Tamarit, and T. Unruh, e-print arXiv: 0907.3711.
34. J. J. Mortensen, K. Kaasbjerg, S. L. Frederiksen, J. K. Nørskov, J. P. Sethna, and K. W. Jacobsen, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.95.216401 95, 216401 (2005). (Pubitemid 41777065)
35. J. S. Schulte, Phys. Rev. E PLEEE8 1539-3755 10.1103/PhysRevE.53.R1348 53, R1348 (1996).
36. P. G. Debenedetti and F. H. Stillinger, Nature (London) 0028-0836 10.1038/35065704 410, 259 (2001). (Pubitemid 32218700)
37. M. Rovira-Esteva, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.81. 092202 81, 092202 (2010);
38. S. Busch, C. Smuda, L. C. Pardo, and T. Unruh, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja907581s 132, 3232 (2010).
39. J. C. Martinez-Garcia, J. Ll. Tamarit, L. C. Pardo, M. Barrio, S. J. Rzoska, and A. Droz-Rzoska, J. Phys. Chem. B JPCBFK 1520-6106 10.1021/jp100270z 114, 6099 (2010).
40. M. Rovira-Esteva, N. A. Murugan, L. C. Pardo, S. Busch, J. Ll. Tamarit, Sz. Pothoczki, G. J. Cuello, and F. J. Bermejo, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.84.064202 84, 064202 (2011).